種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1c(cccc1C)c2ccc(c(c2)Cl)C=3C(=O)N(c4nc(ncc4C=3)NC)CC5OCC(CO5)N |
InChI | InChI | 1.03 | InChI=1S/C25H25ClN6O3/c1-14-4-3-5-21(30-14)15-6-7-18(20(26)9-15)19-8-16-10-29-25(28-2)31-23(16)32(24(19)33)11-22-34-12-17(27)13-35-22/h3-10,17,22H,11-13,27H2,1-2H3,(H,28,29,31)/t17-,22- |
InChIKey | InChI | 1.03 | ZBCMHWUFWQFPLV-VVOJOOEHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNc1ncc2C=C(C(=O)N(C[C@H]3OC[C@H](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(C)n5 |
SMILES | CACTVS | 3.385 | CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(C)n5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC |